Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
24268
Molecular Scaffold
divD@JCdie[JX^FfZjdIC@@
Molecular Formula
C6H5NO2
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 14.2857142857143%
N: 7.14285714285714%
Weight
123.111
Programa de Cálculo
G16
SMILES
C([C@H]1O[C@@H]11)c2c1ocn2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c1-3-5(8-2-7-3)6-4(1)9-6/h2,4,6H,1H2/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BRXPCRUVNFGXKF-INEUFUBQSA-N